55880500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 13 14 14 15 16 17 17 18 19 19 19 20 20 20 21 22 24 25 26 26 27 27 28 22 23 16 15 25 28 24 11 13 15 21 23 23 24 43 10 11 29 30 12 31 32 33 34 13 14 16 17 35 19 18 18 20 36 21 37 38 39 40 41 22 42 25 26 27 44 28 45 46 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 5.8113 3.732 4.6087 7.2308 5.9767 5.492 7.1312 7.3896 6.3981 5.492 6.3981 4.5981 4.5981 3.732 5.4804 3.732 2.866 2.866 6.3406 2 6.3291 5.5133 6.8112 6.9724 7.5508 8.5507 8.8487 8.0329 7.0089 6.6071 5.8856 5.0874 6.6071 7.0089 3.732 2.3291 6.9499 6.5594 2.31 1.4631 1.69 4.9259 8.007 8.9209 9.4361 8.0258 -1.0079 2.0696 1.545 -4.5072 -2.837 3.0349 -0.072 -1.8352 4.5904 5.1043 3.5488 4.5696 3.5696 5.0696 2.035 3.0696 4.5696 3.5696 1.525 5.0696 0.5251 -0.0533 -1.0194 -2.744 -3.5597 -3.5713 -4.5259 -5.1043 4.4843 5.1741 5.5833 5.574 2.9651 3.6549 5.6896 3.2596 1.4103 2.1051 5.6065 5.3796 4.5327 0.1451 -1.7775 -3.074 -4.7243 -5.7242 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 7 7 12 12 13 14 16 17 21 25 26 27 22 23 25 28 21 23 13 14 16 17 18 18 22 26 27 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 595 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B31004000000000000000000000000001624000003C4000000000000000B1F000001F04100000000C0CE5DE0EB3D593C81448AC03AD72F40282F8A9652A39098815FE6CC88E263AE4FDBF873928ECC713D8E9A79897C20E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-(8-fluoro-6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]thiazol-2-yl]furan-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-(8-fluoro-6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-thiazolyl]-2-furancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-[2-(8-fluoro-6-methyl-3,4-dihydro-2<I>H</I>-quinolin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-(8-fluoro-6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-(8-fluoranyl-6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxidanylidene-ethyl]-1,3-thiazol-2-yl]furan-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-(8-fluoro-6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-keto-ethyl]thiazol-2-yl]-2-furamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H18FN3O3S/c1-12-8-13-4-2-6-24(18(13)15(21)9-12)17(25)10-14-11-28-20(22-14)23-19(26)16-5-3-7-27-16/h3,5,7-9,11H,2,4,6,10H2,1H3,(H,22,23,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YCFXYSDASUNNLH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.10529078 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H18FN3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C(=C1)F)N(CCC2)C(=O)CC3=CSC(=N3)NC(=O)C4=CC=CO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C(=C1)F)N(CCC2)C(=O)CC3=CSC(=N3)NC(=O)C4=CC=CO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.10529078 28 0 0 0 0 0 0 0 1 -1